Re: [Wien] How to calculate AHC in wien2k?
I see. Thanks for sharing. Many people complain about difficulties with MLWF, but the wannier90 community also tries to address issues to make wannierization easier. Maybe those lectures/tutorials will help (see https://indico.ictp.it/event/9789/other-view?view=ictptimetable ) "Selected columns of density matrix for Wannier functions…”, “Automated Wannierisation & SCDM”, “Spread-balanced Wannier functions and automated Wannierization with the ASE”. Once again, I do not think we have a solution within the WIEN2k ecosystem. All the best Oleg > On Jun 21, 2022, at 3:33 PM, Samir Rom wrote: > > Hi, > Thanks for your reply. I am facing some problems in building an effective > model using the MLWF function as my band structure is not that clean and it > has several band crossings near Fermi level. That is why I am avoiding this > path and am thinking of calculating in a different way. I can get the Berry > curvature information by using the Kubo formula. Anomalous Hall conductivity > is nothing but the Berry curvature sum over the first BZ. Can you suggest > anything better than this? > > Best regards, > Samir Rom > > SAMIR ROM > Senior Research Fellow (SRF) > Department of Condensed Matter Physics and Material Sciences. > S N Bose National Centre for Basic Sciences > JD Block, Sector-III, Salt lake City, Kolkata-700106 > West Bengal > India > > > > On Tue, Jun 21, 2022 at 9:16 PM Rubel, Oleg wrote: > Dear Samir, > > It is not possible to get AHC in WIEN2k without wannier90, as far as I know. > My understanding is that one needs to get the Berry curvature Omega(k) (we > only have the Berry phase). Also, we need a very fine k mesh (something like > 200x200x200 for iron) to resolve fast-changing Omega(k) on the Fermi surface. > > Would you mind sharing your experience related to WIEN2k interface to > wannier90? What is your reason to avoid Wannier? > > Thank you > Oleg > > -- > Oleg Rubel (PhD, PEng) > Department of Materials Science and Engineering > McMaster University > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada > Email: rub...@mcmaster.ca > Tel: +1-905-525-9140, ext. 24094 > Web: http://olegrubel.mcmaster.ca > > > On Jun 21, 2022, at 3:39 AM, Samir Rom wrote: > > > > Dear Wien2k users, > > > > Is it possible to compute Anomalous Hall Conductivity (AHC) value in Wien2k > > self-consistently without first building an effective model using the > > maximally localised generalised Wannier function (MLWF)? > > > > Best regards, > > SAMIR ROM > > Senior Research Fellow (SRF) > > Department of Condensed Matter Physics and Material Sciences. > > S N Bose National Centre for Basic Sciences > > JD Block, Sector-III, Salt lake City, Kolkata-700106 > > West Bengal > > India > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to calculate AHC in wien2k?
Hi, Thanks for your reply. I am facing some problems in building an effective model using the MLWF function as my band structure is not that clean and it has several band crossings near Fermi level. That is why I am avoiding this path and am thinking of calculating in a different way. I can get the Berry curvature information by using the Kubo formula. Anomalous Hall conductivity is nothing but the Berry curvature sum over the first BZ. Can you suggest anything better than this? Best regards, Samir Rom SAMIR ROM Senior Research Fellow (SRF) Department of Condensed Matter Physics and Material Sciences. S N Bose National Centre for Basic Sciences JD Block, Sector-III, Salt lake City, Kolkata-700106 West Bengal India On Tue, Jun 21, 2022 at 9:16 PM Rubel, Oleg wrote: > Dear Samir, > > It is not possible to get AHC in WIEN2k without wannier90, as far as I > know. My understanding is that one needs to get the Berry curvature > Omega(k) (we only have the Berry phase). Also, we need a very fine k mesh > (something like 200x200x200 for iron) to resolve fast-changing Omega(k) on > the Fermi surface. > > Would you mind sharing your experience related to WIEN2k interface to > wannier90? What is your reason to avoid Wannier? > > Thank you > Oleg > > -- > Oleg Rubel (PhD, PEng) > Department of Materials Science and Engineering > McMaster University > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada > Email: rub...@mcmaster.ca > Tel: +1-905-525-9140, ext. 24094 > Web: http://olegrubel.mcmaster.ca > > > On Jun 21, 2022, at 3:39 AM, Samir Rom wrote: > > > > Dear Wien2k users, > > > > Is it possible to compute Anomalous Hall Conductivity (AHC) value in > Wien2k self-consistently without first building an effective model using > the maximally localised generalised Wannier function (MLWF)? > > > > Best regards, > > SAMIR ROM > > Senior Research Fellow (SRF) > > Department of Condensed Matter Physics and Material Sciences. > > S N Bose National Centre for Basic Sciences > > JD Block, Sector-III, Salt lake City, Kolkata-700106 > > West Bengal > > India > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need help in knowing the way for controlling the strength of SOC in calculations.
No, there is no way to reduce the SO effect by an input parameter. Of course you can modify SRC_lapwso and recompile. The speed of light is defined in modules.F, where it is set as a parameter. modules.F: REAL*8,PARAMETER :: CLIGHT=137.0359895D0 You can change it there and recompile. Obviously, it is also a trivial change to remove the PARAMETER property from CLIGHT and with an additional input parameter you can change the effective CLIGHT. PS: For compounds with different elements you can do further analysis by switching off SO interaction selectively for one/some atoms. Am 21.06.2022 um 17:14 schrieb VIVEK PANDEY: Sir, I am Vivek Pandey, a Ph.D. student. I am running wien version WIEN2k_21.1 on a HPC cluster with operating system CentOS Linux 7 (Core). The Fortran compiler being used is GNU Fortran (GCC) 4.8.5 20150623 (Red Hat 4.8.5-44). I want to study the effect of the strength of spin-orbit coupling (SOC) on the band-touching points (nodes) in semimetals. For this, I need to control the strength of SOC being used in the calculations of the ground state of any material. As per my knowledge, there is no standard procedure provided in the WIEN2k package to carry out this task. Furthermore, one way, which I can suggest, to carry out this task is to control the magnitude of speed of light (c) being used in the calculations. But I don't know the file to which I need to do this modification. Thus, I am requesting you through this mail to let me know if there is any standard procedure already provided in the WIEN2k package. If not, then kindly guide me how to carry this out either by the above mentioned procedure or through any other way. Looking for your kind response. Yours sincerely Vivek Pandey Integrated Ph.D. (Physics) Indian Institute Of Technology, Mandi Himachal Pradesh, India. Pin Code: 175005 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to calculate AHC in wien2k?
Dear Samir, It is not possible to get AHC in WIEN2k without wannier90, as far as I know. My understanding is that one needs to get the Berry curvature Omega(k) (we only have the Berry phase). Also, we need a very fine k mesh (something like 200x200x200 for iron) to resolve fast-changing Omega(k) on the Fermi surface. Would you mind sharing your experience related to WIEN2k interface to wannier90? What is your reason to avoid Wannier? Thank you Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster.ca > On Jun 21, 2022, at 3:39 AM, Samir Rom wrote: > > Dear Wien2k users, > > Is it possible to compute Anomalous Hall Conductivity (AHC) value in Wien2k > self-consistently without first building an effective model using the > maximally localised generalised Wannier function (MLWF)? > > Best regards, > SAMIR ROM > Senior Research Fellow (SRF) > Department of Condensed Matter Physics and Material Sciences. > S N Bose National Centre for Basic Sciences > JD Block, Sector-III, Salt lake City, Kolkata-700106 > West Bengal > India > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Need help in knowing the way for controlling the strength of SOC in calculations.
Sir, I am Vivek Pandey, a Ph.D. student. I am running wien version WIEN2k_21.1 on a HPC cluster with operating system CentOS Linux 7 (Core). The Fortran compiler being used is GNU Fortran (GCC) 4.8.5 20150623 (Red Hat 4.8.5-44). I want to study the effect of the strength of spin-orbit coupling (SOC) on the band-touching points (nodes) in semimetals. For this, I need to control the strength of SOC being used in the calculations of the ground state of any material. As per my knowledge, there is no standard procedure provided in the WIEN2k package to carry out this task. Furthermore, one way, which I can suggest, to carry out this task is to control the magnitude of speed of light (c) being used in the calculations. But I don't know the file to which I need to do this modification. Thus, I am requesting you through this mail to let me know if there is any standard procedure already provided in the WIEN2k package. If not, then kindly guide me how to carry this out either by the above mentioned procedure or through any other way. Looking for your kind response. Yours sincerely Vivek Pandey Integrated Ph.D. (Physics) Indian Institute Of Technology, Mandi Himachal Pradesh, India. Pin Code: 175005 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Structure optimization with TEMP
Thank you so much Prof. Tran, I got it. With regards, On Tue, Jun 21, 2022, 18:41 wrote: > Yes, this should be the most simple procedure to follow: first optimize > the geometry with PBE and then use HSE06 with TEMP. > > Besides, with PBE you can check what is the influence of using TETRA or > TEMP on the final property that you want to calculate. > > On 21.06.2022 14:39, shamik chakrabarti wrote: > > Dear Dr. Bhamu & Prof. Tran > > > >I am getting convergence as long as I am using > > spin polarization with TETRA is case.in2c. However, with the optimized > > structure (as obtained using SP & TETRA) when I apply HSE06 I am not > > getting convergence & I need to shift to TEMP. Whether these will give > > the correct solution: (1) str optimization with TETRA & (2) apply TEMP > > while using HSE06 for simulation of total energy. > > > > with regards, > > > > On Tue, 21 Jun 2022 at 17:54, wrote: > > > >> For a metal the total energies obtained with TETRA and TEMP will be > >> different. > >> > >> If there is no way to achieve convergence with TETRA, then all > >> calculations should be done with TEMP. > >> > >> On 21.06.2022 14:11, shamik chakrabarti wrote: > >>> Dear Wien2k users, > >>> > >>> We know the total energy/unit cell will be > >>> different for two cases with TETRA or TEMP. However, a converged > >>> structure obtained using TETRA will be same as obtained with TEMP > >> or > >>> different? > >>> > >>> with regards, > >>> > >>> -- > >>> > >>> Dr. Shamik Chakrabarti > >>> Research Fellow > >>> Department of Physics > >>> Indian Institute of Technology Patna > >>> Bihta-801103 > >>> Patna > >>> Bihar, India > >>> ___ > >>> Wien mailing list > >>> Wien@zeus.theochem.tuwien.ac.at > >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >>> SEARCH the MAILING-LIST at: > >>> > >> > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> ___ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Structure optimization with TEMP
Yes, this should be the most simple procedure to follow: first optimize the geometry with PBE and then use HSE06 with TEMP. Besides, with PBE you can check what is the influence of using TETRA or TEMP on the final property that you want to calculate. On 21.06.2022 14:39, shamik chakrabarti wrote: Dear Dr. Bhamu & Prof. Tran I am getting convergence as long as I am using spin polarization with TETRA is case.in2c. However, with the optimized structure (as obtained using SP & TETRA) when I apply HSE06 I am not getting convergence & I need to shift to TEMP. Whether these will give the correct solution: (1) str optimization with TETRA & (2) apply TEMP while using HSE06 for simulation of total energy. with regards, On Tue, 21 Jun 2022 at 17:54, wrote: For a metal the total energies obtained with TETRA and TEMP will be different. If there is no way to achieve convergence with TETRA, then all calculations should be done with TEMP. On 21.06.2022 14:11, shamik chakrabarti wrote: Dear Wien2k users, We know the total energy/unit cell will be different for two cases with TETRA or TEMP. However, a converged structure obtained using TETRA will be same as obtained with TEMP or different? with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Structure optimization with TEMP
Dear Dr. Bhamu & Prof. Tran I am getting convergence as long as I am using spin polarization with TETRA is case.in2c. However, with the optimized structure (as obtained using SP & TETRA) when I apply HSE06 I am not getting convergence & I need to shift to TEMP. Whether these will give the correct solution: (1) str optimization with TETRA & (2) apply TEMP while using HSE06 for simulation of total energy. with regards, On Tue, 21 Jun 2022 at 17:54, wrote: > For a metal the total energies obtained with TETRA and TEMP will be > different. > > If there is no way to achieve convergence with TETRA, then all > calculations should be done with TEMP. > > On 21.06.2022 14:11, shamik chakrabarti wrote: > > Dear Wien2k users, > > > >We know the total energy/unit cell will be > > different for two cases with TETRA or TEMP. However, a converged > > structure obtained using TETRA will be same as obtained with TEMP or > > different? > > > > with regards, > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Structure optimization with TEMP
For a metal the total energies obtained with TETRA and TEMP will be different. If there is no way to achieve convergence with TETRA, then all calculations should be done with TEMP. On 21.06.2022 14:11, shamik chakrabarti wrote: Dear Wien2k users, We know the total energy/unit cell will be different for two cases with TETRA or TEMP. However, a converged structure obtained using TETRA will be same as obtained with TEMP or different? with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Structure optimization with TEMP
Dear Wien2k users, We know the total energy/unit cell will be different for two cases with TETRA or TEMP. However, a converged structure obtained using TETRA will be same as obtained with TEMP or different? with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] A question for the direction of spin dipolar term in knight shift calculations
In this work it is a calculation without spin-orbit coupling and thus only the z component can be calculated. There is NO direction of the external field, except that it is implicitly assumed to be along z.. As far as I understand, this works for polycrystalline samples. If you do calculations including spin-orbit, then you can define a direction of the external magnetic field. I'm not completely sure, but from what I can see in Pavel Novaks notes, you will get the projection onto this direction. Please read P. Novaks notes about lapwdm (Hyperfine fields) at: http://www.wien2k.at/reg_user/textbooks/ from Oct. and, updated, Dec. 2006. Am 21.06.2022 um 09:31 schrieb 王郁欣: Dear wien2k users, In Laskowski, R., Khoo, K., Haarmann, F., and Blaha, P. (2017),the spin dipolar term of hyperfine field only has z component.According to this,I have some questions about the calculations of spin dipolar term in knight shift: 1.In that paper,what is the coordinates for Ga atoms?What is the relationship between this z directon and the direction of external magnetic field? 2.If I apply a external magnetic field which is not along the z direction,how can I calculate the hyperfine field? Looking forward to your reply. Best wishes, Yuxin. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] How to calculate AHC in wien2k?
Dear Wien2k users, Is it possible to compute Anomalous Hall Conductivity (AHC) value in Wien2k self-consistently without first building an effective model using the maximally localised generalised Wannier function (MLWF)? Best regards, SAMIR ROM Senior Research Fellow (SRF) Department of Condensed Matter Physics and Material Sciences. S N Bose National Centre for Basic Sciences JD Block, Sector-III, Salt lake City, Kolkata-700106 West Bengal India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] A question for the direction of spin dipolar term in knight shift calculations
Dear wien2k users, In Laskowski, R., Khoo, K., Haarmann, F., and Blaha, P. (2017),the spin dipolar term of hyperfine field only has z component.According to this,I have some questions about the calculations of spin dipolar term in knight shift:1.In that paper,what is the coordinates for Ga atoms?What is the relationship between this z directon and the direction of external magnetic field?2.If I apply a external magnetic field which is not along the z direction,how can I calculate the hyperfine field?Looking forward to your reply.Best wishes,Yuxin. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
